Compound Detail

CHEMBL137700

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Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL137700
Phase	Preclinical
Structure Type	MOL
InChI Key	BZRFLSDRDONQBE-BJMVGYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

3.48

ALogP

HBA

HBD

43.3

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium-transporting ATPase CHEMBL2095228	IC50	5.07	5.07	8600.0	1
Unchecked CHEMBL612545	IC50	5.07	4.96	8600.0	2
Potassium-transporting ATPase CHEMBL2095173	IC50	4.85	4.85	14100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8600.0	nM	5.07	Compound was evaluated for the ability to inhibit purified H+/K+ -ATPase at pH 7...	1847427
Potassium-transporting ATPase	IC50	=	8600.0	nM	5.07	Inhibition of purified H+/K+ ATPase at pH 7.4 as released inorganic phosphate fr...	9046332
Unchecked	IC50	=	14100.0	nM	4.85	Compound was evaluated for the ability to inhibit H+/K+ -ATPase formation in rab...	1847427
Potassium-transporting ATPase	IC50	=	14100.0	nM	4.85	Inhibition of H+/K+ ATPase as reduced acid formation in rabbit gastric glands	9046332

PubMed	DOI	Target Context	# Activities
1847427	10.1021/jm00106a008	Unchecked	5
9046332	10.1021/jm950700s	Potassium-transporting ATPase	2
9046332	10.1021/jm950700s	Canis familiaris	2
1847427	10.1021/jm00106a008	No relevant target	1
9046332	10.1021/jm950700s	No relevant target	1

Data from ChEMBL 36 via Core Engine